(4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine

C38H68N4 — CID 170007530

IUPAC(4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine
SMILESC=C(N)NCCC[C@@H](C(=C)N(C)C1=CCC(C)(CCC(=C)C(C)(C)C)C=C1)C(NC(=C)CCCCCC(C)C)C(C)C
InChIInChI=1S/C38H68N4/c1-28(2)18-15-14-16-19-31(6)41-36(29(3)4)35(20-17-27-40-33(8)39)32(7)42(13)34-22-25-38(12,26-23-34)24-21-30(5)37(9,10)11/h22-23,25,28-29,35-36,40-41H,5-8,14-21,24,26-27,39H2,1-4,9-13H3/t35-,36?,38?/m0/s1
InChIKeyATMVELRBUZXDSS-HODZGWRXSA-N
MW580.99 g/mol
LogP9.81
Rot. Bonds21

About (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine

(4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine (PubChem CID 170007530) has the molecular formula C38H68N4 and a molecular weight of 580.99 g/mol. Its IUPAC name is (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine.

Molecular Properties

Compound Name(4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine
PubChem CID170007530
Molecular FormulaC38H68N4
Molecular Weight580.99 g/mol
Exact Mass580.54
IUPAC Name(4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine
SMILESC=C(N)NCCC[C@@H](C(=C)N(C)C1=CCC(C)(CCC(=C)C(C)(C)C)C=C1)C(NC(=C)CCCCCC(C)C)C(C)C
InChIInChI=1S/C38H68N4/c1-28(2)18-15-14-16-19-31(6)41-36(29(3)4)35(20-17-27-40-33(8)39)32(7)42(13)34-22-25-38(12,26-23-34)24-21-30(5)37(9,10)11/h22-23,25,28-29,35-36,40-41H,5-8,14-21,24,26-27,39H2,1-4,9-13H3/t35-,36?,38?/m0/s1
InChIKeyATMVELRBUZXDSS-HODZGWRXSA-N
XLogP9.81
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.99
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine?
The IUPAC name of (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine (CID 170007530) is (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine.
What is the SMILES notation for (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine?
The canonical SMILES for (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine is C=C(N)NCCC[C@@H](C(=C)N(C)C1=CCC(C)(CCC(=C)C(C)(C)C)C=C1)C(NC(=C)CCCCCC(C)C)C(C)C.
What is the InChIKey of (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine?
The InChIKey is ATMVELRBUZXDSS-HODZGWRXSA-N. The full InChI is InChI=1S/C38H68N4/c1-28(2)18-15-14-16-19-31(6)41-36(29(3)4)35(20-17-27-40-33(8)39)32(7)42(13)34-22-25-38(12,26-23-34)24-21-30(5)37(9,10)11/h22-23,25,28-29,35-36,40-41H,5-8,14-21,24,26-27,39H2,1-4,9-13H3/t35-,36?,38?/m0/s1.
What are the key properties of (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine?
(4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine has a molecular weight of 580.99 g/mol, XLogP of 9.81, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-N-(1-aminoethenyl)-4-[1-[[4-(4,4-dimethyl-3-methylidenepentyl)-4-methylcyclohexa-1,5-dien-1-yl]-methylamino]ethenyl]-6-methyl-5-N-(8-methylnon-1-en-2-yl)heptane-1,5-diamine is sourced from PubChem (CID 170007530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).